8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C22H21F3N8O3 — CID 140824674

IUPAC8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ccc4N4CCC3C4)ncn2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)14-3-4-16-19(30-14)33(13-5-6-32(16)9-13)21(35)31-18-7-15(27-10-28-18)17-8-26-12(2)36-17/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,29,34)(H,27,28,31,35)/t11-,13?/m1/s1
InChIKeyNELOZGZCLWEMPL-JTDNENJMSA-N
MW502.46 g/mol
LogP3.15
Rot. Bonds4

About 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 140824674) has the molecular formula C22H21F3N8O3 and a molecular weight of 502.46 g/mol. Its IUPAC name is 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

Compound Name8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
PubChem CID140824674
Molecular FormulaC22H21F3N8O3
Molecular Weight502.46 g/mol
Exact Mass502.17
IUPAC Name8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
SMILESCc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ccc4N4CCC3C4)ncn2)o1
InChIInChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)14-3-4-16-19(30-14)33(13-5-6-32(16)9-13)21(35)31-18-7-15(27-10-28-18)17-8-26-12(2)36-17/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,29,34)(H,27,28,31,35)/t11-,13?/m1/s1
InChIKeyNELOZGZCLWEMPL-JTDNENJMSA-N
XLogP3.15
TPSA129.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The IUPAC name of 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 140824674) is 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.
What is the SMILES notation for 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The canonical SMILES for 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is Cc1ncc(-c2cc(NC(=O)N3c4nc(C(=O)N[C@H](C)C(F)(F)F)ccc4N4CCC3C4)ncn2)o1.
What is the InChIKey of 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
The InChIKey is NELOZGZCLWEMPL-JTDNENJMSA-N. The full InChI is InChI=1S/C22H21F3N8O3/c1-11(22(23,24)25)29-20(34)14-3-4-16-19(30-14)33(13-5-6-32(16)9-13)21(35)31-18-7-15(27-10-28-18)17-8-26-12(2)36-17/h3-4,7-8,10-11,13H,5-6,9H2,1-2H3,(H,29,34)(H,27,28,31,35)/t11-,13?/m1/s1.
What are the key properties of 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?
8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 502.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[6-(2-methyl-1,3-oxazol-5-yl)pyrimidin-4-yl]-5-N-[(2R)-1,1,1-trifluoropropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 140824674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).